MMsINC Database Search


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MMsINC code: MMs01970503

Type: Neutral
Formula: C₁₇H₁₇N₂+

SMILES:

[n+]1(ccc(cc1)\C=C\c1c2cc(ccc2[nH]c1)C)C

InChI:

InChI=1/C17H16N2/c1-13-3-6-17-16(11-13)15(12-18-17)5-4-14-7-9-19(2)10-8-14/h3-12H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9196 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -3.32091	SlogP: 3.83042	Reactive groups: 0

Topological Properties
Globularity: 0.00509535	Sterimol/B1: 2.08081	Sterimol/B2: 2.51231	Sterimol/B3: 2.51461
Sterimol/B4: 7.51208	Sterimol/L: 16.2781

Surface and Volume Properties
Accessible surface: 517.597	Positive charged surface: 336.888	Negative charged surface: 174.801	Volume: 269.375
Hydrophobic surface: 410.68	Hydrophilic surface: 106.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.